6NT2

type 1 PRMT in complex with the inhibitor GSK3368715

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-09
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	174.150, 174.150, 142.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.940 - 2.480
R-factor	0.19183
Rwork	0.190
R-free	0.22169
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.196
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.940	2.510
High resolution limit [Å]	2.480	2.480
Rmerge	0.179	0.961
Rmeas	0.189	1.013
Rpim	0.060	0.319
Number of reflections	77777	57208
<I/σ(I)>	12.7	2.7
Completeness [%]	100.0	100
Redundancy	9.9	10.1
CC(1/2)	0.996	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	SAH and inhibitor were added to PRMT1 to a final concentration of 1.5mM each (3% DMSO). The complex was incubated at 4deg C before crystallization. 1uL protein-ligand complex was mixed with 1 uL of reservoir solution containing 0.3M sodium formate, 0.1M HEPES, 8% PEG 10,000, pH 6.5, and 0.2 uL 30% sodium dextran sulfate Mr=5,000). The droplets were incubated against 500uL reservoir solution for 1-2 days before crystals were observed.